1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine

C45H54B2F2N2O4 — CID 76668802

IUPAC1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
SMILESCC1(C)OB(c2ccc(C3CCC(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2)OC1(C)C
InChIInChI=1S/C45H54B2F2N2O4/c1-42(2)43(3,4)53-46(52-42)34-18-14-32(15-19-34)39-22-23-40(33-16-20-35(21-17-33)47-54-44(5,6)45(7,8)55-47)51(39)36-28-37(48)41(38(49)29-36)50-26-24-31(25-27-50)30-12-10-9-11-13-30/h9-21,28-29,31,39-40H,22-27H2,1-8H3
InChIKeyGPVIGUYIKYYIQH-UHFFFAOYSA-N
MW746.56 g/mol
LogP9.03
Rot. Bonds7

About 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine

1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (PubChem CID 76668802) has the molecular formula C45H54B2F2N2O4 and a molecular weight of 746.56 g/mol. Its IUPAC name is 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
PubChem CID76668802
Molecular FormulaC45H54B2F2N2O4
Molecular Weight746.56 g/mol
Exact Mass746.42
IUPAC Name1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
SMILESCC1(C)OB(c2ccc(C3CCC(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2)OC1(C)C
InChIInChI=1S/C45H54B2F2N2O4/c1-42(2)43(3,4)53-46(52-42)34-18-14-32(15-19-34)39-22-23-40(33-16-20-35(21-17-33)47-54-44(5,6)45(7,8)55-47)51(39)36-28-37(48)41(38(49)29-36)50-26-24-31(25-27-50)30-12-10-9-11-13-30/h9-21,28-29,31,39-40H,22-27H2,1-8H3
InChIKeyGPVIGUYIKYYIQH-UHFFFAOYSA-N
XLogP9.03
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.56
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The IUPAC name of 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (CID 76668802) is 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The canonical SMILES for 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is CC1(C)OB(c2ccc(C3CCC(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The InChIKey is GPVIGUYIKYYIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54B2F2N2O4/c1-42(2)43(3,4)53-46(52-42)34-18-14-32(15-19-34)39-22-23-40(33-16-20-35(21-17-33)47-54-44(5,6)45(7,8)55-47)51(39)36-28-37(48)41(38(49)29-36)50-26-24-31(25-27-50)30-12-10-9-11-13-30/h9-21,28-29,31,39-40H,22-27H2,1-8H3.
What are the key properties of 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine has a molecular weight of 746.56 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is sourced from PubChem (CID 76668802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).